4-(Propionyl)benzeneboronic acid

HCID 4197863

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Basic information

CAS: 186498-36-2
Standard SMILES: CCC(=O)c1ccc(B(O)O)cc1
InChIKey: SUXBGJJJOLDLKL-UHFFFAOYSA-N
Molecular formula: C9H11BO3
Average molar mass: 177.99 g/mol
Monoisotopic mass: 178.0801244

Names & identifiers

Preferred name: 4-(Propionyl)benzeneboronic acid
IUPAC: (4-propanoylphenyl)boronic acid
English name: 4-(Propionyl)benzeneboronic acid
Molecular formula: C9H11BO3
Molecular weight: 177.99

Names & synonyms

4-(Propionyl)benzeneboronic acidRefChem:516804810-564-7186498-36-2(4-Propionylphenyl)boronic acid(4-propanoylphenyl)boronic Acid4-Propionylphenylboronic acid4-(Propionyl)phenylboronic acidMFCD04039038(4-Propionylphenyl)boronicacid4-(propanyl)pBoronic acid,B-[4-(1-oxopropyl)phenyl]-

Show more names

AKOS BRN-01504-(propylacyl)benzeneboronic acid4-(Propionyl)benzeneboronicacid98%4-(Propionyl)benzeneboronic acid 98%Boronic acid, B-[4-(1-oxopropyl)phenyl]-

4-(Propionyl)phenyboronic acidSCHEMBL31974524-propionyl-phenyl boronic acidDTXSID10400714SUXBGJJJOLDLKL-UHFFFAOYSA-NXH0410AKOS004116036AB17302

Database identifiers

CAS: 186498-36-2
PubChem CID: 4197863
DTXSID: DTXSID10400714
EC Number: 810-564-7

Properties

Computed structural properties

Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 174

Physicochemical properties

Boiling point: 362.2 · 362.2±44.0 °C(Predicted)
Density: 1.16 · 1.16±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 8.25 · 8.25±0.17(Predicted)
form: solid
color: Pale yellow
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P501
Hazard Codes: Xi
Hazard Note: Irritant
HS Code: 2931900090 · 2931900090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2931900090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
Hazard statements: H315-H319-H335
Precautionary statements: P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P501